3-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 457766
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H36N4O/c28-23(26-13-3-4-14-26)9-8-20-6-5-15-27(18-20)22-10-16-25(17-11-22)19-21-7-1-2-12-24-21/h1-2,7,12,20,22H,3-6,8-11,13-19H2
• InChIKey: MLLXLBOBEOLTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1'-(2-pyridinylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3263264
• LogD (pH = 7.4): -0.94060653
• Log P: 1.6356897
• 摩尔折射率: 114.0103 cm^3
• 极化性: 44.65911 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.06
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6