1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 757822
• 分子式: C35H46N4O2
• 平均质量: 554.76534
• 单一同位素质量: 554.36207673
• SMILES: N1(c2c(c(ccc2)C)C)CCN(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1C)C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C35H46N4O2/c1-27-6-5-9-33(28(27)2)37-16-18-39(19-17-37)35(40)13-12-32-26-36(15-14-34(32)38-20-22-41-23-21-38)25-29-10-11-30-7-3-4-8-31(30)24-29/h3-11,24,32,34H,12-23,25-26H2,1-2H3/t32-,34+/m0/s1
• InChIKey: OXXRUYJACRAZOQ-UZNNEEJFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 4-[(3S*,4R*)-3-{3-[4-(2,3-dimethylphenyl)-1-piperazinyl]-3-oxopropyl}-1-(2-naphthylmethyl)-4-piperidinyl]morpholine

理论计算性质

Provided by Chembridge

• LOG S: -4.26
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.01

JChem

• 摩尔折射率: 169.1069 cm^3
• 极化性: 66.23266 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1630563
• LogD (pH = 7.4): 3.2204847
• Log P: 5.1661363