N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 329472
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CC(C(=O)NCC2(CCN(CC2)C)c2ccccc2)CCC1)C(C)C
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)C1CCCN(C1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-18(2)25-13-7-8-19(16-25)21(26)23-17-22(11-14-24(3)15-12-22)20-9-5-4-6-10-20/h4-6,9-10,18-19H,7-8,11-17H2,1-3H3,(H,23,26)
• InChIKey: OCRHSIGOKZOOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-isopropyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.155794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9541986
• LogD (pH = 7.4): -1.1888376
• Log P: 2.6085157
• 摩尔折射率: 108.8645 cm^3
• 极化性: 42.621975 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: 2.62
• LOG S: -4.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5