1-[3-(piperidin-4-ylmethyl)benzoyl]-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 633973
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)C(CN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C23H35N3O/c27-23(26-15-2-1-8-22(26)18-25-13-3-4-14-25)21-7-5-6-20(17-21)16-19-9-11-24-12-10-19/h5-7,17,19,22,24H,1-4,8-16,18H2
• InChIKey: SSTZIFCSYZZRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(piperidin-4-ylmethyl)benzoyl]-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[3-(piperidin-4-ylmethyl)benzoyl]-2-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1-[3-(4-piperidinylmethyl)benzoyl]-2-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.277809
• LogD (pH = 7.4): -1.2282053
• Log P: 3.155447
• 摩尔折射率: 112.3241 cm^3
• 极化性: 43.429337 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5