2-[(4-chlorophenyl)methyl]-8-(piperidin-3-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 439468
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C1CNCCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H28ClN3O/c21-17-5-3-16(4-6-17)14-24-15-20(12-19(24)25)7-10-23(11-8-20)18-2-1-9-22-13-18/h3-6,18,22H,1-2,7-15H2
• InChIKey: AIJOCWSGKJKALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(piperidin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(piperidin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(3-piperidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5405748
• LogD (pH = 7.4): -0.5216015
• Log P: 2.059823
• 摩尔折射率: 101.9022 cm^3
• 极化性: 40.04245 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3