3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 509058
• 分子式: C27H39N3O
• 平均质量: 421.61806
• 单一同位素质量: 421.30931288
• SMILES: N1(C(=O)CC[C@@H]2[C@@H](CCN(C2)Cc2cc3c(cc2)cccc3)N(C)C)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H39N3O/c1-21-12-16-30(17-13-21)27(31)11-10-25-20-29(15-14-26(25)28(2)3)19-22-8-9-23-6-4-5-7-24(23)18-22/h4-9,18,21,25-26H,10-17,19-20H2,1-3H3/t25-,26+/m0/s1
• InChIKey: LZSSOUFNXUTLTR-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: (3S*,4R*)-N,N-dimethyl-3-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-1-(2-naphthylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4984802
• LogD (pH = 7.4): 0.84867144
• Log P: 3.7569394
• 摩尔折射率: 130.092 cm^3
• 极化性: 52.03609 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5