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

• ChemBase编号: 677755
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2c3c(ccc2)cccc3)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H40N4O2/c1-29-13-15-32(16-14-29)28(33)10-9-25-22-30(12-11-27(25)31-17-19-34-20-18-31)21-24-7-4-6-23-5-2-3-8-26(23)24/h2-8,25,27H,9-22H2,1H3/t25-,27+/m0/s1
• InChIKey: KHZZXHXHCQEBMZ-AHKZPQOWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3994114
• LogD (pH = 7.4): -0.21655525
• Log P: 2.2481732
• 摩尔折射率: 138.526 cm^3
• 极化性: 55.316307 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: 0.42
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6